8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine

C10H11BrO3 — CID 22498498

IUPAC8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine
SMILESCCOc1ccc(Br)c2c1CCOO2
InChIInChI=1S/C10H11BrO3/c1-2-12-9-4-3-8(11)10-7(9)5-6-13-14-10/h3-4H,2,5-6H2,1H3
InChIKeyKMEUZPZDMPZVOM-UHFFFAOYSA-N
MW259.10 g/mol
LogP2.71
Rot. Bonds2

About 8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine

8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine (PubChem CID 22498498) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is 8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine.

Molecular Properties

Compound Name8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine
PubChem CID22498498
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Name8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine
SMILESCCOc1ccc(Br)c2c1CCOO2
InChIInChI=1S/C10H11BrO3/c1-2-12-9-4-3-8(11)10-7(9)5-6-13-14-10/h3-4H,2,5-6H2,1H3
InChIKeyKMEUZPZDMPZVOM-UHFFFAOYSA-N
XLogP2.71
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine?
The IUPAC name of 8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine (CID 22498498) is 8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine.
What is the SMILES notation for 8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine?
The canonical SMILES for 8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine is CCOc1ccc(Br)c2c1CCOO2.
What is the InChIKey of 8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine?
The InChIKey is KMEUZPZDMPZVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3/c1-2-12-9-4-3-8(11)10-7(9)5-6-13-14-10/h3-4H,2,5-6H2,1H3.
What are the key properties of 8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine?
8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine has a molecular weight of 259.10 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine is sourced from PubChem (CID 22498498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).